1-Ethynyl-3,5-bis(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Ethynyl-3,5-bis(trifluoromethyl)benzene
• CAS No.: 88444-81-9
• Molecular Formula: C10H4F6
• Molecular Weight: 238.132
• Hs Code.: 29039990
• European Community (EC) Number: 627-020-8
• DSSTox Substance ID: DTXSID70363735
• Wikidata: Q72447311
• ChEMBL ID: CHEMBL4639052
• Mol file: 88444-81-9.mol

Synonyms:1-Ethynyl-3,5-bis(trifluoromethyl)benzene;88444-81-9;3,5-BIS(TRIFLUOROMETHYL)PHENYLACETYLENE;3',5'-Bis(trifluoromethyl)phenylacetylene;3',5'-Bis-trifluoromethylphenyl acetylene;3',5'-Bis-trifluoromethylphenylacetylene;SCHEMBL313640;CHEMBL4639052;DTXSID70363735;MFCD01861850;AKOS015853187;PS-7623;AC-19410;CS-0100907;E1353;FT-0642087;EN300-1938558;1-Ethynyl-3,5-bis(trifluoromethyl)benzene, 97%;Q-102446

Chemical Property of 1-Ethynyl-3,5-bis(trifluoromethyl)benzene

Chemical Property:

• Refractive Index: n20/D 1.4230(lit.)
• Boiling Point: 160 °C at 760 mmHg
• Flash Point: 44.1 °C
• PSA: 0.00000
• Density: 1.38 g/cm³
• LogP: 3.70550
• Storage Temp.: 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 238.02171910
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

98% ^*data from raw suppliers

3,5-Bis(Trifluoromethyl)phenylacetylene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• Uses: 3,5-Bis(trifluoromethyl)phenylacetylene is a useful research chemical.

Technology Process of 1-Ethynyl-3,5-bis(trifluoromethyl)benzene

There total 13 articles about 1-Ethynyl-3,5-bis(trifluoromethyl)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-(3,5-(trifluoromethyl)phenyl)-2-(trimethylsilyl)acetylene (618092-28-7) → 3,5-bis(trifluoromethyl)phenylacetylene (88444-81-9)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; for 1h; Inert atmosphere;

DOI:10.1039/c1dt11382h

Reference yield: 99.0%

3,6-bis(trifluoromethyl)bromobenzene (328-70-1) + trimethylsilylacetylene (1066-54-2) → 3,5-bis(trifluoromethyl)phenylacetylene (88444-81-9)

Guidance literature:

3,6-bis(trifluoromethyl)bromobenzene; trimethylsilylacetylene;

With sodium hydroxide; In water;

DOI:10.1055/s-0037-1610864

Reference yield: 93.0%

(Z)-1-(2-iodovinyl)-3,5-bis(trifluoromethyl)benzene (1092543-19-5) → 3,5-bis(trifluoromethyl)phenylacetylene (88444-81-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 60 ℃; for 6h;

DOI:10.1016/j.tetlet.2008.09.060

upstream raw materials:

1-(2,2-Dichloro-1-fluoro-vinyl)-3,5-bis-trifluoromethyl-benzene

1-(3,5-(trifluoromethyl)phenyl)-2-(trimethylsilyl)acetylene

1,3-bis(trifluoromethyl)benzene

3,6-bis(trifluoromethyl)bromobenzene

Downstream raw materials:

4-(3,5-bis(trifluoromethyl)phenyl)naphtho[2,3-c]furan-1(3H)-one

(4-(3,5-bis(trifluoromethyl)phenyl)-1,2,3-triazol-1-yl)methanol

C₁₁H₇F₆N₃O

8-hydroxy-5-(4-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)quinoline

Refernces

• 1、 Higashino, Tomohiro,Ishida, Keiichi,Sakurai, Tsuneaki,Seki, Shu,Konishi, Tatsuki,Kamada, Kenji,Imahori, Hiroshi,Imahori, Hiroshi. "Pluripotent Features of Doubly Thiophene-Fused Benzodiphospholes as Organic Functional Materials". supporting information. p. 6425 - 6438. Retrieved 2019/04/26.
• 2、 -. "1,2,3-TRIAZOLE DERIVATIVE AND INSECTICIDE AND ACARICIDE CONTAINING SAID DERIVATIVE AS ACTIVE INGREDIENT". Paragraph 0230; 0231. . Retrieved 2018/10/30.